3-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole

C28H25F2N7O — CID 59604141

About 3-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole

3-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole (PubChem CID 59604141) has the molecular formula C28H25F2N7O and a molecular weight of 513.55 g/mol. Its IUPAC name is 3-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole
• PubChem CID: 59604141
• Molecular Formula: C28H25F2N7O
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.21
• IUPAC Name: 3-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole
• SMILES: CC1(F)CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1
• InChI: InChI=1S/C28H25F2N7O/c1-28(30)12-16-36(17-13-28)18-19-6-8-21(9-7-19)26-32-27(38-34-26)24-25(20-10-14-31-15-11-20)37(35-33-24)23-5-3-2-4-22(23)29/h2-11,14-15H,12-13,16-18H2,1H3
• InChIKey: WLNYKDMIMIOUDO-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 85.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole?

The IUPAC name of 3-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole (CID 59604141) is 3-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole?

The canonical SMILES for 3-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole is CC1(F)CCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)CC1.

What is the InChIKey of 3-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole?

The InChIKey is WLNYKDMIMIOUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N7O/c1-28(30)12-16-36(17-13-28)18-19-6-8-21(9-7-19)26-32-27(38-34-26)24-25(20-10-14-31-15-11-20)37(35-33-24)23-5-3-2-4-22(23)29/h2-11,14-15H,12-13,16-18H2,1H3.

What are the key properties of 3-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole?

3-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole has a molecular weight of 513.55 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 59604141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).